​​The Cambridge Crystallographic Data Centre (CCDC).The CCDC websites use cookies. By continuing to browse the site you are agreeing to our use of cookies. For more details about cookies and how to manage them, see our cookie policy.

BlogEvents

It was with much excitement that Amy Sarjeant and I headed off to the second Pan African Conference on Crystallography (PCCr2) in Ghana at the end of February. This wasn’t our first visit to the African continent on behalf of the CCDC and each trip has been a memorable and rewarding experience.

​One of the most exciting events we hold at the CCDC are our blind tests of crystal structure prediction (CSP) methods. This one turned out to be the best yet. CSP is a really attractive problem as the challenge is beautifully simply to express, but monumentally difficult to solve. Perhaps this is why the entire CSP community comes together every few years, often pooling resources, to have a crack. It’s a wonderful model that could be applied to all sorts of challenges in chemistry and other areas of science.

​When Olga Kennard began collecting crystal structures in 1965, she believed that the collective use of experimental data would lead to the discovery of new knowledge which transcends the results of individual experiments. I hope she will be proud of how the collection she began is playing such a pivotal role in chemistry research world-wide in the 21st century. I am certainly looking forward to hearing her talk at our CSD50 symposium this week.

Crystallography is a unique discipline in that crystallographers share their research results as a matter of course. Since the inception of the CSD in 1965, the CCDC has fully played its role in sharing this data and we are able to make the entire collection of over 780,000 entries available to all scientists across the world. As well as helping you ensure your research results are made accessible to everyone, we’ve developed analysis software that enables experimental data to be turned into insights that really help scientists make informed decisions. Today, the CSD is used in virtually every chemistry laboratory - both academic and industrial – for primary research, drug discovery and development, materials science and more.

​The prospect of understanding and designing the solid forms of organic molecules completely in silico is a tantalising one. For over 25 years, crystallographers and computational chemists have faced the challenge of trying to predict organic crystal structures.

While crystal-structure prediction (CSP) has a long way to go before it can be used routinely and reliably, it is already beginning to play an important role in understanding the organic solid-form landscape, as seen in some recent industrial examples from GSK (doi: 10.1021/cg400090r), Eli Lilly (doi: 10.1021/cg301826s) and Pfizer (doi: 10.1021/op300274s), among others.

This August, the 23rd IUCr Congress and General Assembly was held in Montréal, Canada. The fourth such event had taken place in Montréal back in 1957, so this was something of a revisit, bestowing the city with the honour of being the first to host the Congress twice. My attendance at the event along with Colin Groom, Pete Wood, Suzanna Ward and Paul Davie was also something of a revisit for me, as my former employers CCG, are based there, and so I had been a frequent visitor during my time working with them, and know the city well.

The IUCr Congress and General Assembly lasts for eight days – the longest conference of any with which I am familiar. All the events of the Congress were held within the Palais des Congrés de Montréal, including the Opening and Closing Ceremonies and the Conference Banquet. The Palais is an interesting building; the bulk of which is of 1980s construction, with a more recent extension providing some shops and a large, airy foyer with a multi-coloured glass wall. At the Opening Ceremony we were entertained by two local circus performers and a local jazz band played at the Conference Banquet. Beyond the Palais des Congrés, Montréal is a vibrant, characterful city - as anyone who ventured away from the conference events will no doubt attest – and it was made doubly so during this week as many of the world’s top women tennis players were staying at the same hotel as us, next to the Palais des Congress, during the Rogers Cup tournament!

​This is my first blog entry for the CCDC. I am proud to say that it is a first from the US office – Paul’s previous blog entry doesn’t count as he transferred over from our Cambridge office in the UK. In the six months I have been with the CCDC I have learned a lot, and found it an impressive place to work. More importantly, I’ve now had the chance to interact with quite a few of our US customers. I am continually amazed at how well-respected the organization is by our customers, depositors and contributors. I hope that we can make sure this continues to be the case.

The ramping up of our North American operation coincides with the UNESCO International Year of Crystallography and the 23rd IUCr Congress being in Montreal this year (where it was last held in 1957!). There will be several CCDC staff members there, from both the US and UK, so if you’re attending please come and see the CCDC exhibition stand at booth 213/215!

​We are always looking for ways to get data into the Cambridge Structural Database (CSD) more quickly and efficiently, so we are delighted to have new data deposition arrangements with the International Union of Crystallography (IUCr). They have started depositing small molecule X-ray crystal data for all their journals with us prior to a journal’s publication. We then issue CCDC deposition numbers, and for the first time CCDC numbers will be published in IUCr journals (referred to as CCDC references).

​The European Crystallographic Meeting (ECM-28) at Warwick University in August this year marked my personal return to the world of crystallographic conferences after a gap of some eleven years. I recently returned to work at the CCDC, having left in 2002, and spent the intervening 11 years working in the drug discovery software industry which, although related and relevant, is quite a different community.

ECM events take place every year, except for those in which there is an IUCr Congress. Hence the last event took place in 2012 in Bergen, Norway, and it is some considerable time since the UK hosted an ECM, in 1977. The last major international crystallographic event in the UK took place in 1999, when the IUCr Congress was hosted in Glasgow – I had the honour of being on the organising committee on that occasion, and I’m delighted to say that the professional organisers for the Warwick ECM were the same people as at Glasgow – Northern Networking, run by Gill Moore. It was great to see her again after all this time.

The walks booked up quickly and we were all hoping for a nice stroll in the Spring sunshine. However the weather was not quite as planned, with Arctic winds, horizontal snow and sub-zero temperatures- over 20 degrees colder than the same day last year!

Deadlines for next year’s Spring ACS National Meeting are fast approaching and we have been making plans for CCDC’s attendance in New Orleans.

The sheer scale of the ACS National Meetings means there’s always far more going on than you have time for and this meeting looks to be no exception. With sessions covering topics that include “Public Databases Serving the Chemistry Community” (Division of Chemical Information), “Drug Discovery: Chemical and Structural Informatics” and “Materials Science” (Division of Computational Chemistry), there looks to be a lot that is relevant to the CCDC’s activities in drug discovery, crystallography and as a provider of scientific data to the community. We’ll be submitting abstracts to some of these sessions and attending as many as we can.

A session I’m more intimately involved in is one on “Linking Bioinformatic and Cheminformatic Data” which I am co-organising with John Overington from EMBL-EBI. The linkage of chemical and biological spaces is central to the successful understanding and modulation of biological systems, with applications from drug design, the engineering of new molecules, and chemical safety. Because of the historical separation of biology and chemistry at an academic level, our sense is that there are relatively few scientists trained at the interface between these two areas, and few database resources to support their research. Our aims for this session are to offer a review of current challenges surrounding this interface, and explore applications and new directions in the linking and mining of bio- and cheminformatic data. If you have a talk that might be relevant to this session then abstracts can be submitted up until 15 Oct 2012 via http://abstracts.acs.org (Session Code CINF001).